Vibrational Frequencies calculated at PBEPBEultrafine/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1772 |
1754 |
255.55 |
|
|
|
2 |
A' |
1306 |
1292 |
276.36 |
|
|
|
3 |
A' |
789 |
781 |
161.96 |
|
|
|
4 |
A' |
695 |
688 |
0.23 |
|
|
|
5 |
A' |
469 |
464 |
57.63 |
|
|
|
6 |
A' |
369 |
365 |
6.42 |
|
|
|
7 |
A' |
187 |
185 |
0.15 |
|
|
|
8 |
A" |
688 |
681 |
9.13 |
|
|
|
9 |
A" |
129 |
127 |
0.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3201.7 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 3168.4 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Br |
0.215 |
|
|
|
2 |
O |
-0.304 |
|
|
|
3 |
N |
0.404 |
|
|
|
4 |
O |
-0.155 |
|
|
|
5 |
O |
-0.160 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.837 |
-0.963 |
0.000 |
1.276 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.700 |
1.531 |
0.000 |
y |
1.531 |
-40.714 |
0.000 |
z |
0.000 |
0.000 |
-38.503 |
|
Traceless |
| x | y | z |
x |
0.908 |
1.531 |
0.000 |
y |
1.531 |
-2.112 |
0.000 |
z |
0.000 |
0.000 |
1.204 |
|
Polar |
3z2-r2 | 2.408 |
x2-y2 | 2.014 |
xy | 1.531 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.439 |
2.108 |
0.000 |
y |
2.108 |
6.022 |
0.000 |
z |
0.000 |
0.000 |
2.499 |
<r2> (average value of r
2) Å
2
<r2> |
190.831 |
(<r2>)1/2 |
13.814 |